N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine

C14H20N4 — CID 62448275

IUPACN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Cn2nc(C)nc2C)c1
InChIInChI=1S/C14H20N4/c1-4-15-9-13-6-5-7-14(8-13)10-18-12(3)16-11(2)17-18/h5-8,15H,4,9-10H2,1-3H3
InChIKeyXTFVXFFCGMHHFT-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.05
Rot. Bonds5

About N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine

N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 62448275) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine
PubChem CID62448275
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC NameN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Cn2nc(C)nc2C)c1
InChIInChI=1S/C14H20N4/c1-4-15-9-13-6-5-7-14(8-13)10-18-12(3)16-11(2)17-18/h5-8,15H,4,9-10H2,1-3H3
InChIKeyXTFVXFFCGMHHFT-UHFFFAOYSA-N
XLogP2.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline
CID 91615188
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine
CID 62448088
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-pyridinyl]methyl]ethanamine
CID 62294478
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea
CID 71976448
N-[[3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]methyl]ethanamine
CID 81346176
5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile
CID 75381843
N-[[3-(diethylaminomethyl)phenyl]methyl]ethanamine
CID 46785465
3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
CID 91660455
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 99635672
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103072093

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine (CID 62448275) is N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine is CCNCc1cccc(Cn2nc(C)nc2C)c1.
What is the InChIKey of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is XTFVXFFCGMHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-15-9-13-6-5-7-14(8-13)10-18-12(3)16-11(2)17-18/h5-8,15H,4,9-10H2,1-3H3.
What are the key properties of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 244.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 62448275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).